Molecule card · MolClass #43262

24837650

24837650: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24837650Mitochondrial Fusion · compound_name
MolClass ID: 43262
InChIKey: IYYXHZZNRSYNIR-UHFFFAOYSA-N
Canonical SMILES: COCCn3c(nc2c3(C(=O)NC(=O)N2(Cc1ccccc1)))c4ccc(C#N)cc4
Standard InChI: InChI=1S/C22H19N5O3/c1-30-12-11-26-18-20(24-19(26)17-9-7-15(13-23)8-10-17)27(22(29)25-21(18)28)14-16-5-3-2-4-6-16/h2-10H,11-12,14H2,1H3,(H,25,28,29)
Stored Murcko scaffold: n1c([nH]c2[CH]N[CH]N(c12)Cc3ccccc3)-c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

49675519#34357
17516921#46353
22402002#47699

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.901; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24837650